Desulphurization and denitrification of diesel oil using ionic liquids : experiments and quantum chemical predictions / Dr. Tamal Banerjee, Dr. Anantharaj Ramalingam.
Desulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions discusses how quantum chemical calculations are applied to investigate the fundamental nature of the IL-sulphur-nitrogen systems at atomic and molecular levels. The book will help readers understand the nature of the structural relationship between molecules such as ionic liquid + aromatic sulphur + aromatic nitrogen system(s). In addition, COSMO-RS (Conductor Like Screening Model for Real Solvents) predictions and subsequent experimentation are discussed to evaluate the performance of ionic liquids for desulphurization and denitrification of diesel oil.
Contents
Front Cover; Desulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions; Copyright; Contents; Chapter 1 -- Introduction; 1.1 Introduction; 1.2 Ionic Liquids; 1.3 Desulfurization and Denitrification of Diesel Oil Using Ionic Liquids; 1.4 Scope of the Current Book; 1.5 Book Organization; Acknowledgments; References; Chapter 2 -- Molecular Modeling and Optimization; 2.1 Ab Initio Methods; 2.2 Basis Sets; 2.3 Calculation Methods; 2.4 Interaction Energy; 2.5 Partial Charges; 2.6 Working of the Gaussian Program; 2.7 Geometry Optimization.
2.8 Geometry Optimization Using Gaussian032.9 Vibrational Analysis; 2.10 Revised Z-Matrix; 2.11 Locating and Identifying Error(s); 2.12 Benchmarking with Ionic Liquids; 2.13 Results and Discussion; Nomenclature; Acknowledgments; References; Chapter 3 -- Global Scalar Properties for the Simultaneous Interaction of Ionic Liquids with Thiophene and Pyridine; 3.1 Introduction; 3.2 Theoretical Background; 3.3 Global Scalar Properties; 3.4 Result and Discussion; 3.5 Effect of Molecular Interaction; 3.6 Effect of Partial Charges; 3.7 Effect of Interaction Energies; Nomenclature; Permission.
Chapter 5 -- Physiochemical Properties of Aromatic Sulfur and Nitrogen Compounds with Imidazolium-Based Ionic Liquids5.1 Introduction; 5.2 Experimental Section; 5.3 Results and Discussion; Nomenclature; Permission; References; Chapter 6 -- Liquid-Liquid Equilibria for Multicomponent Systems of Imidazolium-Based Ionic Liquid + Thiophene or Pyridine + ... ; 6.1 Introduction; 6.2 Experimental Details; 6.3 LLE of [EMIM]based IL-Benzothiophene-Hexane at T=298.15 K; 6.4 LLE of [EMIM] Ionic Liquid with PIONA Component and Thiophene; 6.5 LLE of [EMIM] Ionic Liquid with PIONA Component and Pyridine.
6.6 UNIFAC Model for IL-Thiophene SystemsNomenclature; Permissions; References; Chapter 7 -- Simultaneous Removal of Sulphur and Nitrogen Heterocyclic Compound; 7.1 Introduction; 7.2 Experimental Section for Liquid Liquid Extraction; 7.3 Experimental LLE for the Quaternary System: [EMIM]-Based ILs(1)+Thiophene(2)+Pyridine(3)+Pentane(4); 7.4 Experimental LLE for the Quaternary System: [EMIM]-Based ILs(1)+Thiophene(2)+Pyridine(3)+Isooctane(4); 7.5 Experimental LLE for the Quaternary System: [EMIM]-Based ILs(1)+Thiophene(2)+Pyridine(3)+Cyclohexane(4).
